1-(4-methoxyphenyl)-3-methyl-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-one

• ChemBase编号: 671034
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)c1ccc(cc1)OC)C)c1cn(nc1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)S(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C16H20N4O4S/c1-12-16(21)19(13-4-6-14(24-3)7-5-13)8-9-20(12)25(22,23)15-10-17-18(2)11-15/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: VXIGXYLXVNGXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-(1-methylpyrazol-4-ylsulfonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.924691
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47040537
• LogD (pH = 7.4): 0.47040793
• Log P: 0.47040808
• 摩尔折射率: 103.3786 cm^3
• 极化性: 36.051456 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.75
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3